2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate

C148H132F6I13N3O30S7 — CID 159483336

IUPAC2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1I.CC(=O)Nc1c(I)cc(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C30H31O3S.C21H20F3I3O7S.C20H26I.2C18H13S.C16H11I3O7S.C14H12F3I3N2O7S.C11H10I3NO6S/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27;22-21(23,24)15(8-35(30,31)32)33-18(29)19-4-10-1-11(5-19)7-20(6-10,9-19)34-17(28)13-2-12(25)3-14(26)16(13)27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24;1-4(23)21-11-8(18)7(9(19)12(10(11)20)22-5(2)24)13(25)29-6(14(15,16)17)3-30(26,27)28;1-5(16)15-10-7(13)4-6(12)8(9(10)14)11(17)21-2-3-22(18,19)20/h1-14,22-24H,15-21H2;2-3,10-11,15H,1,4-9H2,(H,30,31,32);7-14H,1-6H3;2*1-13H;1-4,7-8H,5-6H2,(H,22,23,24);6H,3H2,1-2H3,(H,21,23)(H,22,24)(H,26,27,28);4H,2-3H2,1H3,(H,15,16)(H,18,19,20)/q+1;;3*+1;;;/p-4
InChIKeyLXGUPTZKBULJFN-UHFFFAOYSA-J
MW4420.88 g/mol
LogP34.19
Rot. Bonds34

About 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate

2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate (PubChem CID 159483336) has the molecular formula C148H132F6I13N3O30S7 and a molecular weight of 4420.88 g/mol. Its IUPAC name is 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate
PubChem CID159483336
Molecular FormulaC148H132F6I13N3O30S7
Molecular Weight4420.88 g/mol
Exact Mass4418.44
IUPAC Name2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1I.CC(=O)Nc1c(I)cc(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C30H31O3S.C21H20F3I3O7S.C20H26I.2C18H13S.C16H11I3O7S.C14H12F3I3N2O7S.C11H10I3NO6S/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27;22-21(23,24)15(8-35(30,31)32)33-18(29)19-4-10-1-11(5-19)7-20(6-10,9-19)34-17(28)13-2-12(25)3-14(26)16(13)27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24;1-4(23)21-11-8(18)7(9(19)12(10(11)20)22-5(2)24)13(25)29-6(14(15,16)17)3-30(26,27)28;1-5(16)15-10-7(13)4-6(12)8(9(10)14)11(17)21-2-3-22(18,19)20/h1-14,22-24H,15-21H2;2-3,10-11,15H,1,4-9H2,(H,30,31,32);7-14H,1-6H3;2*1-13H;1-4,7-8H,5-6H2,(H,22,23,24);6H,3H2,1-2H3,(H,21,23)(H,22,24)(H,26,27,28);4H,2-3H2,1H3,(H,15,16)(H,18,19,20)/q+1;;3*+1;;;/p-4
InChIKeyLXGUPTZKBULJFN-UHFFFAOYSA-J
XLogP34.19
TPSA509.43 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004420.88
LogP ≤ 534.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate?
The IUPAC name of 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate (CID 159483336) is 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1I.CC(=O)Nc1c(I)cc(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate?
The InChIKey is LXGUPTZKBULJFN-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H31O3S.C21H20F3I3O7S.C20H26I.2C18H13S.C16H11I3O7S.C14H12F3I3N2O7S.C11H10I3NO6S/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27;22-21(23,24)15(8-35(30,31)32)33-18(29)19-4-10-1-11(5-19)7-20(6-10,9-19)34-17(28)13-2-12(25)3-14(26)16(13)27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24;1-4(23)21-11-8(18)7(9(19)12(10(11)20)22-5(2)24)13(25)29-6(14(15,16)17)3-30(26,27)28;1-5(16)15-10-7(13)4-6(12)8(9(10)14)11(17)21-2-3-22(18,19)20/h1-14,22-24H,15-21H2;2-3,10-11,15H,1,4-9H2,(H,30,31,32);7-14H,1-6H3;2*1-13H;1-4,7-8H,5-6H2,(H,22,23,24);6H,3H2,1-2H3,(H,21,23)(H,22,24)(H,26,27,28);4H,2-3H2,1H3,(H,15,16)(H,18,19,20)/q+1;;3*+1;;;/p-4.
What are the key properties of 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate?
2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate has a molecular weight of 4420.88 g/mol, XLogP of 34.19, 34 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate;[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate is sourced from PubChem (CID 159483336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).